Crystallography Open Database

Information card for entry 1544189

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Structure parameters

Formula	C24 H27 Br N2 O2
Calculated formula	C24 H27 Br N2 O2
SMILES	Brc1ccccc1C(=O)C1=C(NCc2ccccc2)CCC1C(=O)NC(C)(C)C
Title of publication	1,4-Addition Ugi Reaction Using Cyclic α,β-Unsaturated Ketone as Substrate.
Authors of publication	Lu, Kui; Ma, Yantao; Gao, Meile; Liu, Yan; Li, Ming; Xu, Chuanming; Zhao, Xia; Yu, Peng
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	19
Pages of publication	5038 - 5041
a	13.636 ± 0.003 Å
b	10.254 ± 0.002 Å
c	30.557 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	4272.6 ± 1.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1544189.cif
204116	2017-12-10	cif/1/54/41/ Updating space group information in entry 1544189.	1544189.cif
187974	2016-11-06	cif/ Updating files of 1544189 Original log message: Adding full bibliography for 1544189.cif.	1544189.cif
186745	2016-09-24	cif/ Adding structures of 1544189 via cif-deposit CGI script.	1544189.cif